NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
7444 |
1kka   |
5256 | cing | 1-original | 3 | XPLOR/CNS | dihedral angle |
! backbone alpha + zeta constraints para A37
!
!
! A9
! G8 A10
! U7 A11
! U6 - A12
! A5 - U13
! G4 - C14
! G3 - C15
! G2 - C16
! G1 - C17
! 5' 3'
!
!
! ****************************************************************************
!
! alpha
!
! ****************************************************************************
!
! note: since all P31 shifts cluster together, alpha and zeta are being
! constrained to exclude the trans conformation
!
! G1 (no constraint: no 5' phosphate in molecular model)
!
!
! G2
!
assign (segid ACSL and resid 1 and name O3')
(segid ACSL and resid 2 and name P )
(segid ACSL and resid 2 and name O5')
(segid ACSL and resid 2 and name C5') 20.0 0.0 120.0 2
!
! G3
!
assign (segid ACSL and resid 2 and name O3')
(segid ACSL and resid 3 and name P )
(segid ACSL and resid 3 and name O5')
(segid ACSL and resid 3 and name C5') 20.0 0.0 120.0 2
!
! G4
!
assign (segid ACSL and resid 3 and name O3')
(segid ACSL and resid 4 and name P )
(segid ACSL and resid 4 and name O5')
(segid ACSL and resid 4 and name C5') 20.0 0.0 120.0 2
!
! A5
!
assign (segid ACSL and resid 4 and name O3')
(segid ACSL and resid 5 and name P )
(segid ACSL and resid 5 and name O5')
(segid ACSL and resid 5 and name C5') 20.0 0.0 120.0 2
!
! U6
!
assign (segid ACSL and resid 5 and name O3')
(segid ACSL and resid 6 and name P )
(segid ACSL and resid 6 and name O5')
(segid ACSL and resid 6 and name C5') 20.0 0.0 120.0 2
!
! U13
!
assign (segid ACSL and resid 12 and name O3')
(segid ACSL and resid 13 and name P )
(segid ACSL and resid 13 and name O5')
(segid ACSL and resid 13 and name C5') 20.0 0.0 120.0 2
!
! C14
!
assign (segid ACSL and resid 13 and name O3')
(segid ACSL and resid 14 and name P )
(segid ACSL and resid 14 and name O5')
(segid ACSL and resid 14 and name C5') 20.0 0.0 120.0 2
!
! C15
!
assign (segid ACSL and resid 14 and name O3')
(segid ACSL and resid 15 and name P )
(segid ACSL and resid 15 and name O5')
(segid ACSL and resid 15 and name C5') 20.0 0.0 120.0 2
!
! C16
!
assign (segid ACSL and resid 15 and name O3')
(segid ACSL and resid 16 and name P )
(segid ACSL and resid 16 and name O5')
(segid ACSL and resid 16 and name C5') 20.0 0.0 120.0 2
!
! C17
!
assign (segid ACSL and resid 16 and name O3')
(segid ACSL and resid 17 and name P )
(segid ACSL and resid 17 and name O5')
(segid ACSL and resid 17 and name C5') 20.0 0.0 120.0 2
!
! ****************************************************************************
!
! zeta
!
! ****************************************************************************
!
! note: since all P31 shifts cluster together, alpha and zeta are being
! constrained to within exclude the trans conformation
!
! G1
!
assign (segid ACSL and resid 1 and name C3')
(segid ACSL and resid 1 and name O3')
(segid ACSL and resid 2 and name P )
(segid ACSL and resid 2 and name O5') 20.0 0.0 120.0 2
!
! G2
!
assign (segid ACSL and resid 2 and name C3')
(segid ACSL and resid 2 and name O3')
(segid ACSL and resid 3 and name P )
(segid ACSL and resid 3 and name O5') 20.0 0.0 120.0 2
!
! G3
!
assign (segid ACSL and resid 3 and name C3')
(segid ACSL and resid 3 and name O3')
(segid ACSL and resid 4 and name P )
(segid ACSL and resid 4 and name O5') 20.0 0.0 120.0 2
!
! G4
!
assign (segid ACSL and resid 4 and name C3')
(segid ACSL and resid 4 and name O3')
(segid ACSL and resid 5 and name P )
(segid ACSL and resid 5 and name O5') 20.0 0.0 120.0 2
!
! A5
!
assign (segid ACSL and resid 5 and name C3')
(segid ACSL and resid 5 and name O3')
(segid ACSL and resid 6 and name P )
(segid ACSL and resid 6 and name O5') 20.0 0.0 120.0 2
!
! A12
!
assign (segid ACSL and resid 12 and name C3')
(segid ACSL and resid 12 and name O3')
(segid ACSL and resid 13 and name P )
(segid ACSL and resid 13 and name O5') 20.0 0.0 120.0 2
! U13
!
assign (segid ACSL and resid 13 and name C3')
(segid ACSL and resid 13 and name O3')
(segid ACSL and resid 14 and name P )
(segid ACSL and resid 14 and name O5') 20.0 0.0 120.0 2
! C14
!
assign (segid ACSL and resid 14 and name C3')
(segid ACSL and resid 14 and name O3')
(segid ACSL and resid 15 and name P )
(segid ACSL and resid 15 and name O5') 20.0 0.0 120.0 2
!
! C15
!
assign (segid ACSL and resid 15 and name C3')
(segid ACSL and resid 15 and name O3')
(segid ACSL and resid 16 and name P )
(segid ACSL and resid 16 and name O5') 20.0 0.0 120.0 2
!
! C16
!
assign (segid ACSL and resid 16 and name C3')
(segid ACSL and resid 16 and name O3')
(segid ACSL and resid 17 and name P )
(segid ACSL and resid 17 and name O5') 20.0 0.0 120.0 2
!
!Beta torsion angle constraints
!G3
assign (segid ACSL and resid 3 and name P )
(segid ACSL and resid 3 and name O5')
(segid ACSL and resid 3 and name C5')
(segid ACSL and resid 3 and name C4') 20.0 180.0 40.0 2
!G4
assign (segid ACSL and resid 4 and name P )
(segid ACSL and resid 4 and name O5')
(segid ACSL and resid 4 and name C5')
(segid ACSL and resid 4 and name C4') 20.0 180.0 40.0 2
!A5
assign (segid ACSL and resid 5 and name P )
(segid ACSL and resid 5 and name O5')
(segid ACSL and resid 5 and name C5')
(segid ACSL and resid 5 and name C4') 20.0 180.0 40.0 2
!
!Gamma torsion angle constraints
!A8 4/17/01
assign (segid ACSL and resid 8 and name O5')
(segid ACSL and resid 8 and name C5')
(segid ACSL and resid 8 and name C4')
(segid ACSL and resid 8 and name C3') 20.0 120.0 120.0 2
!A10 4/17/01
assign (segid ACSL and resid 10 and name O5')
(segid ACSL and resid 10 and name C5')
(segid ACSL and resid 10 and name C4')
(segid ACSL and resid 10 and name C3') 20.0 120.0 120.0 2
!C14
assign (segid ACSL and resid 14 and name O5')
(segid ACSL and resid 14 and name C5')
(segid ACSL and resid 14 and name C4')
(segid ACSL and resid 14 and name C3') 20.0 60.0 20.0 2
!C15 4/17/01
assign (segid ACSL and resid 15 and name O5')
(segid ACSL and resid 15 and name C5')
(segid ACSL and resid 15 and name C4')
(segid ACSL and resid 15 and name C3') 20.0 60.0 20.0 2
!C16 4/17/01
assign (segid ACSL and resid 16 and name O5')
(segid ACSL and resid 16 and name C5')
(segid ACSL and resid 16 and name C4')
(segid ACSL and resid 16 and name C3') 20.0 60.0 20.0 2
! Epsilon torsion angles
!trans o gauche-
!
!G1 trans
assign (segid ACSL and resid 1 and name C4')
(segid ACSL and resid 1 and name C3')
(segid ACSL and resid 1 and name O3')
(segid ACSL and resid 2 and name P ) 20.0 210.0 40.0 2
!G2 trans
assign (segid ACSL and resid 2 and name C4')
(segid ACSL and resid 2 and name C3')
(segid ACSL and resid 2 and name O3')
(segid ACSL and resid 3 and name P ) 20.0 210.0 40.0 2
!G3 trans
assign (segid ACSL and resid 3 and name C4')
(segid ACSL and resid 3 and name C3')
(segid ACSL and resid 3 and name O3')
(segid ACSL and resid 4 and name P ) 20.0 210.0 40.0 2
!G4 trans
assign (segid ACSL and resid 4 and name C4')
(segid ACSL and resid 4 and name C3')
(segid ACSL and resid 4 and name O3')
(segid ACSL and resid 5 and name P ) 20.0 210.0 40.0 2
!A5 trans
assign (segid ACSL and resid 5 and name C4')
(segid ACSL and resid 5 and name C3')
(segid ACSL and resid 5 and name O3')
(segid ACSL and resid 6 and name P ) 20.0 210.0 40.0 2
!U6 trans
assign (segid ACSL and resid 6 and name C4')
(segid ACSL and resid 6 and name C3')
(segid ACSL and resid 6 and name O3')
(segid ACSL and resid 7 and name P ) 20.0 210.0 40.0 2
!U7 trans
assign (segid ACSL and resid 7 and name C4')
(segid ACSL and resid 7 and name C3')
(segid ACSL and resid 7 and name O3')
(segid ACSL and resid 8 and name P ) 20.0 210.0 40.0 2
!G8 trans o gauche-
assign (segid ACSL and resid 8 and name C4')
(segid ACSL and resid 8 and name C3')
(segid ACSL and resid 8 and name O3')
(segid ACSL and resid 9 and name P ) 20.0 235.0 65.0 2
!A9 gauche- SOLO 48ms LOWER DA <5Hz puesto 7/2/00
assign (segid ACSL and resid 9 and name C4')
(segid ACSL and resid 9 and name C3')
(segid ACSL and resid 9 and name O3')
(segid ACSL and resid 10 and name P ) 20.0 260.0 40.0 2
!A10 trans? o gauche-
assign (segid ACSL and resid 10 and name C4')
(segid ACSL and resid 10 and name C3')
(segid ACSL and resid 10 and name O3')
(segid ACSL and resid 11 and name P ) 20.0 235.0 65.0 2
!A11 trans
assign (segid ACSL and resid 11 and name C4')
(segid ACSL and resid 11 and name C3')
(segid ACSL and resid 11 and name O3')
(segid ACSL and resid 12 and name P ) 20.0 210.0 40.0 2
!U12 trans
assign (segid ACSL and resid 12 and name C4')
(segid ACSL and resid 12 and name C3')
(segid ACSL and resid 12 and name O3')
(segid ACSL and resid 13 and name P ) 20.0 210.0 40.0 2
!C13 trans
assign (segid ACSL and resid 13 and name C4')
(segid ACSL and resid 13 and name C3')
(segid ACSL and resid 13 and name O3')
(segid ACSL and resid 14 and name P ) 20.0 210.0 40.0 2
!C14 trans
assign (segid ACSL and resid 14 and name C4')
(segid ACSL and resid 14 and name C3')
(segid ACSL and resid 14 and name O3')
(segid ACSL and resid 15 and name P ) 20.0 210.0 40.0 2
!C15 trans
assign (segid ACSL and resid 15 and name C4')
(segid ACSL and resid 15 and name C3')
(segid ACSL and resid 15 and name O3')
(segid ACSL and resid 16 and name P ) 20.0 210.0 40.0 2
!C16 trans
assign (segid ACSL and resid 16 and name C4')
(segid ACSL and resid 16 and name C3')
(segid ACSL and resid 16 and name O3')
(segid ACSL and resid 17 and name P ) 20.0 210.0 40.0 2
! Torsion angle constraints about delta and nu 0
! to apply c3 or c2 prime endo sugar pucker
! Angles determined from model built A-form/B-form ribose
!
! 3'ENDO SUGAR CONSTRAINTS (for residues 1,2,3,4,5,6,12,13,14,15,16,17)
assign (segid ACSL and resid 2 and name C2')
(segid ACSL and resid 2 and name C1')
(segid ACSL and resid 2 and name O4')
(segid ACSL and resid 2 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 2 and name O4')
(segid ACSL and resid 2 and name C4')
(segid ACSL and resid 2 and name C3')
(segid ACSL and resid 2 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 3 and name C2')
(segid ACSL and resid 3 and name C1')
(segid ACSL and resid 3 and name O4')
(segid ACSL and resid 3 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 3 and name O4')
(segid ACSL and resid 3 and name C4')
(segid ACSL and resid 3 and name C3')
(segid ACSL and resid 3 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 4 and name C2')
(segid ACSL and resid 4 and name C1')
(segid ACSL and resid 4 and name O4')
(segid ACSL and resid 4 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 4 and name O4')
(segid ACSL and resid 4 and name C4')
(segid ACSL and resid 4 and name C3')
(segid ACSL and resid 4 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 5 and name C2')
(segid ACSL and resid 5 and name C1')
(segid ACSL and resid 5 and name O4')
(segid ACSL and resid 5 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 5 and name O4')
(segid ACSL and resid 5 and name C4')
(segid ACSL and resid 5 and name C3')
(segid ACSL and resid 5 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 6 and name C2')
(segid ACSL and resid 6 and name C1')
(segid ACSL and resid 6 and name O4')
(segid ACSL and resid 6 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 6 and name O4')
(segid ACSL and resid 6 and name C4')
(segid ACSL and resid 6 and name C3')
(segid ACSL and resid 6 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 12 and name C2')
(segid ACSL and resid 12 and name C1')
(segid ACSL and resid 12 and name O4')
(segid ACSL and resid 12 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 12 and name O4')
(segid ACSL and resid 12 and name C4')
(segid ACSL and resid 12 and name C3')
(segid ACSL and resid 12 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 13 and name C2')
(segid ACSL and resid 13 and name C1')
(segid ACSL and resid 13 and name O4')
(segid ACSL and resid 13 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 13 and name O4')
(segid ACSL and resid 13 and name C4')
(segid ACSL and resid 13 and name C3')
(segid ACSL and resid 13 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 14 and name C2')
(segid ACSL and resid 14 and name C1')
(segid ACSL and resid 14 and name O4')
(segid ACSL and resid 14 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 14 and name O4')
(segid ACSL and resid 14 and name C4')
(segid ACSL and resid 14 and name C3')
(segid ACSL and resid 14 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 15 and name C2')
(segid ACSL and resid 15 and name C1')
(segid ACSL and resid 15 and name O4')
(segid ACSL and resid 15 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 15 and name O4')
(segid ACSL and resid 15 and name C4')
(segid ACSL and resid 15 and name C3')
(segid ACSL and resid 15 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 16 and name C2')
(segid ACSL and resid 16 and name C1')
(segid ACSL and resid 16 and name O4')
(segid ACSL and resid 16 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 16 and name O4')
(segid ACSL and resid 16 and name C4')
(segid ACSL and resid 16 and name C3')
(segid ACSL and resid 16 and name C2') 20.0 324 2.5 2
assign (segid ACSL and resid 17 and name C2')
(segid ACSL and resid 17 and name C1')
(segid ACSL and resid 17 and name O4')
(segid ACSL and resid 17 and name C4') 20.0 3.4 1.0 2
assign (segid ACSL and resid 17 and name O4')
(segid ACSL and resid 17 and name C4')
(segid ACSL and resid 17 and name C3')
(segid ACSL and resid 17 and name C2') 20.0 324 2.5 2
!
! 2'ENDO SUGAR CONSTRAINTS (for residues 8,9)
!
assign (segid ACSL and resid 8 and name C2')
(segid ACSL and resid 8 and name C1')
(segid ACSL and resid 8 and name O4')
(segid ACSL and resid 8 and name C4') 20.0 356 2.5 2
assign (segid ACSL and resid 8 and name O4')
(segid ACSL and resid 8 and name C4')
(segid ACSL and resid 8 and name C3')
(segid ACSL and resid 8 and name C2') 20.0 33 1.0 2
assign (segid ACSL and resid 9 and name C2')
(segid ACSL and resid 9 and name C1')
(segid ACSL and resid 9 and name O4')
(segid ACSL and resid 9 and name C4') 20.0 356 2.5 2
assign (segid ACSL and resid 9 and name O4')
(segid ACSL and resid 9 and name C4')
(segid ACSL and resid 9 and name C3')
(segid ACSL and resid 9 and name C2') 20.0 33 1.0 2
!assign (segid ACSL and resid 10 and name C2')
! (segid ACSL and resid 10 and name C1')
! (segid ACSL and resid 10 and name O4')
! (segid ACSL and resid 10 and name C4') 20.0 356 2.5 2
!assign (segid ACSL and resid 10 and name O4')
! (segid ACSL and resid 10 and name C4')
! (segid ACSL and resid 10 and name C3')
! (segid ACSL and resid 10 and name C2') 20.0 33 1.0 2
!
! UNCONSTRAINED SUGAR PUCKER (residues 7,10,11)
!
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